REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 4rxn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCG YIYDPEDGDP DDGVNPGTDF KDIPDDWVCP LCGVGKDEFE DATA SEQUENCE EVEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.527 4.480 0.079 0.000 0.227 1 M C 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.348 55.300 0.079 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 K N 2.723 123.217 120.400 0.157 0.000 2.166 2 K HA 0.400 4.750 4.320 0.050 0.000 0.245 2 K C -0.603 176.103 176.600 0.178 0.000 0.967 2 K CA -2.508 53.845 56.287 0.110 0.000 0.863 2 K CB 1.678 34.218 32.500 0.067 0.000 1.107 2 K HN 0.398 8.773 8.250 0.209 0.000 0.436 3 K N -0.137 120.297 120.400 0.055 0.000 2.202 3 K HA 0.320 4.886 4.320 0.209 -0.121 0.264 3 K C 0.023 176.614 176.600 -0.015 0.000 1.010 3 K CA 0.049 56.390 56.287 0.089 0.000 0.940 3 K CB 1.187 33.680 32.500 -0.011 0.000 0.983 3 K HN 0.294 8.540 8.250 -0.007 0.000 0.475 4 Y N -0.328 119.980 120.300 0.013 0.000 2.446 4 Y HA 0.322 4.937 4.550 -0.108 -0.129 0.345 4 Y C -1.300 174.645 175.900 0.075 0.000 0.984 4 Y CA -1.277 56.779 58.100 -0.074 0.000 1.058 4 Y CB 4.181 42.297 38.460 -0.573 0.000 1.220 4 Y HN 0.204 8.711 8.280 0.379 0.000 0.455 5 T N 2.751 117.381 114.554 0.126 0.000 2.863 5 T HA 0.765 5.397 4.350 0.096 -0.224 0.285 5 T C -1.593 172.984 174.700 -0.205 0.000 1.009 5 T CA -1.695 60.429 62.100 0.040 0.000 0.989 5 T CB 2.194 71.036 68.868 -0.044 0.000 1.004 5 T HN 0.789 9.042 8.240 0.022 0.000 0.455 6 C N 8.205 127.233 119.300 -0.454 0.000 2.624 6 C HA 0.149 3.505 4.460 -1.841 0.000 0.397 6 C C 1.265 176.046 174.990 -0.348 0.000 1.331 6 C CA -0.114 58.327 59.018 -0.962 0.000 1.716 6 C CB 0.298 27.660 27.740 -0.629 0.000 2.452 6 C HN 0.912 8.966 8.230 -0.101 0.115 0.586 7 T N 8.848 123.234 114.554 -0.279 0.000 3.085 7 T HA -0.063 4.227 4.350 -0.100 0.000 0.263 7 T C 0.680 175.325 174.700 -0.091 0.000 1.127 7 T CA 2.180 64.206 62.100 -0.123 0.000 1.103 7 T CB -0.468 68.362 68.868 -0.064 0.000 0.921 7 T HN 0.803 8.840 8.240 -0.338 0.000 0.510 8 V N 0.879 120.726 119.914 -0.112 0.000 2.825 8 V HA -0.010 4.082 4.120 -0.047 0.000 0.246 8 V C 0.872 176.934 176.094 -0.053 0.000 1.068 8 V CA 1.870 64.130 62.300 -0.066 0.000 1.088 8 V CB 0.469 32.256 31.823 -0.060 0.000 0.733 8 V HN -0.088 7.946 8.190 -0.179 0.048 0.468 9 C N -4.893 114.373 119.300 -0.056 0.000 3.757 9 C HA 0.467 4.918 4.460 -0.015 0.000 0.358 9 C C 0.959 175.953 174.990 0.007 0.000 1.484 9 C CA -0.969 58.039 59.018 -0.016 0.000 1.862 9 C CB 3.359 31.099 27.740 -0.001 0.000 2.654 9 C HN -0.311 7.863 8.230 -0.094 0.000 0.699 10 G N 1.303 110.100 108.800 -0.006 0.000 2.213 10 G HA2 -0.387 3.563 3.960 -0.017 0.000 0.236 10 G HA3 -0.387 3.583 3.960 0.016 0.000 0.236 10 G C -0.960 173.980 174.900 0.068 0.000 0.991 10 G CA -0.172 44.935 45.100 0.011 0.000 0.629 10 G HN 0.263 8.415 8.290 -0.052 0.107 0.517 11 Y N 2.667 122.971 120.300 0.006 0.000 2.811 11 Y HA -0.264 4.344 4.550 0.097 0.000 0.334 11 Y C -1.488 174.509 175.900 0.162 0.000 1.247 11 Y CA 1.262 59.421 58.100 0.099 0.000 1.526 11 Y CB 0.652 39.203 38.460 0.150 0.000 1.284 11 Y HN -0.727 7.604 8.280 0.193 0.065 0.586 12 I N 7.588 127.848 120.570 -0.517 0.000 2.362 12 I HA 0.050 4.219 4.170 -0.171 -0.101 0.289 12 I C -1.235 174.513 176.117 -0.614 0.000 0.994 12 I CA -0.832 60.212 61.300 -0.426 0.000 1.158 12 I CB 1.524 39.403 38.000 -0.202 0.000 1.315 12 I HN 0.053 7.963 8.210 -0.500 0.000 0.451 13 Y N 9.821 129.998 120.300 -0.205 0.000 2.359 13 Y HA -0.051 4.487 4.550 -0.021 0.000 0.334 13 Y C -2.199 173.723 175.900 0.037 0.000 1.058 13 Y CA -0.528 57.589 58.100 0.029 0.000 1.244 13 Y CB 2.118 40.785 38.460 0.346 0.000 1.187 13 Y HN 0.867 9.330 8.280 0.305 0.000 0.510 14 D N 8.732 128.725 120.400 -0.678 0.000 2.460 14 D HA 0.420 4.877 4.640 -0.305 0.000 0.232 14 D C -1.074 174.814 176.300 -0.686 0.000 1.079 14 D CA -4.461 49.246 54.000 -0.488 0.000 0.864 14 D CB 2.086 42.732 40.800 -0.256 0.000 1.048 14 D HN 0.274 8.237 8.370 -0.679 0.000 0.523 15 P HA -0.213 4.041 4.420 -0.277 0.000 0.218 15 P C 1.286 178.491 177.300 -0.159 0.000 1.146 15 P CA 1.754 64.707 63.100 -0.245 0.000 0.813 15 P CB 0.490 32.228 31.700 0.063 0.000 0.778 16 E N -3.493 116.626 120.200 -0.135 0.000 2.268 16 E HA -0.275 4.043 4.350 -0.053 0.000 0.195 16 E C 0.953 177.509 176.600 -0.073 0.000 0.995 16 E CA 2.086 58.438 56.400 -0.081 0.000 0.836 16 E CB -0.527 29.137 29.700 -0.060 0.000 0.763 16 E HN -0.274 8.295 8.360 -0.137 -0.291 0.491 17 D N -4.120 116.208 120.400 -0.120 0.000 2.277 17 D HA 0.043 4.651 4.640 -0.054 0.000 0.209 17 D C 1.012 177.290 176.300 -0.036 0.000 0.970 17 D CA 0.614 54.564 54.000 -0.083 0.000 0.874 17 D CB 1.205 41.967 40.800 -0.063 0.000 0.982 17 D HN -0.490 7.614 8.370 -0.192 0.150 0.504 18 G N 0.328 109.065 108.800 -0.104 0.000 2.547 18 G HA2 -0.419 3.612 3.960 0.117 0.000 0.271 18 G HA3 -0.419 3.594 3.960 0.087 0.000 0.271 18 G C -1.769 173.261 174.900 0.217 0.000 1.209 18 G CA 0.019 45.153 45.100 0.056 0.000 0.959 18 G HN -0.192 7.850 8.290 -0.244 0.101 0.563 19 D N -0.298 120.272 120.400 0.283 0.000 2.978 19 D HA 0.474 5.313 4.640 0.332 0.000 0.268 19 D C -1.269 175.166 176.300 0.225 0.000 1.252 19 D CA -1.741 52.463 54.000 0.340 0.000 0.771 19 D CB 0.120 41.262 40.800 0.571 0.000 1.361 19 D HN -0.063 8.317 8.370 0.208 0.114 0.558 20 P HA -0.091 4.486 4.420 0.090 -0.103 0.216 20 P C 1.372 178.727 177.300 0.093 0.000 1.150 20 P CA 1.765 64.924 63.100 0.099 0.000 0.837 20 P CB 0.236 31.978 31.700 0.070 0.000 0.786 21 D N -1.270 119.191 120.400 0.101 0.000 2.280 21 D HA -0.261 4.421 4.640 0.070 0.000 0.206 21 D C 0.328 176.679 176.300 0.086 0.000 0.988 21 D CA 2.622 56.673 54.000 0.086 0.000 0.886 21 D CB -0.709 40.136 40.800 0.076 0.000 0.914 21 D HN 0.550 8.985 8.370 0.108 0.000 0.473 22 D N -3.646 116.837 120.400 0.139 0.000 2.388 22 D HA 0.205 4.914 4.640 0.115 0.000 0.221 22 D C 0.124 176.517 176.300 0.154 0.000 1.133 22 D CA -0.587 53.511 54.000 0.164 0.000 0.831 22 D CB -0.114 40.831 40.800 0.242 0.000 0.962 22 D HN -0.638 7.816 8.370 0.175 0.021 0.502 23 G N -1.675 107.187 108.800 0.103 0.000 2.143 23 G HA2 -0.375 3.612 3.960 0.044 0.000 0.249 23 G HA3 -0.375 3.616 3.960 0.051 0.000 0.249 23 G C -0.641 174.275 174.900 0.027 0.000 0.981 23 G CA 0.268 45.403 45.100 0.057 0.000 0.665 23 G HN -0.103 8.049 8.290 0.100 0.198 0.528 24 V N 1.641 121.575 119.914 0.034 0.000 2.294 24 V HA 0.072 4.141 4.120 -0.084 0.000 0.272 24 V C -1.151 174.958 176.094 0.026 0.000 1.027 24 V CA -1.106 61.173 62.300 -0.034 0.000 0.823 24 V CB 0.054 31.780 31.823 -0.161 0.000 1.030 24 V HN -0.527 7.686 8.190 0.095 0.034 0.457 25 N N 8.823 127.528 118.700 0.008 0.000 2.444 25 N HA 0.138 4.897 4.740 0.032 0.000 0.255 25 N C -2.152 173.378 175.510 0.033 0.000 1.255 25 N CA -1.646 51.417 53.050 0.022 0.000 0.933 25 N CB -0.297 38.193 38.487 0.006 0.000 1.143 25 N HN 0.153 8.521 8.380 -0.020 0.000 0.453 26 P HA -0.373 4.183 4.420 0.005 -0.133 0.266 26 P C 0.736 178.043 177.300 0.011 0.000 1.193 26 P CA 1.270 64.377 63.100 0.012 0.000 0.770 26 P CB 0.299 32.001 31.700 0.004 0.000 0.836 27 G N 2.002 110.807 108.800 0.010 0.000 2.159 27 G HA2 -0.466 3.501 3.960 0.012 0.000 0.256 27 G HA3 -0.466 3.500 3.960 0.009 0.000 0.256 27 G C -0.643 174.273 174.900 0.027 0.000 0.977 27 G CA 0.310 45.419 45.100 0.016 0.000 0.652 27 G HN 0.608 8.896 8.290 -0.005 0.000 0.531 28 T N 3.345 117.929 114.554 0.051 0.000 2.729 28 T HA 0.006 4.349 4.350 -0.012 0.000 0.296 28 T C -1.283 173.468 174.700 0.085 0.000 0.928 28 T CA 0.746 62.860 62.100 0.023 0.000 1.045 28 T CB 0.345 69.190 68.868 -0.038 0.000 0.902 28 T HN -0.672 7.558 8.240 0.070 0.052 0.500 29 D N 5.641 126.057 120.400 0.026 0.000 2.362 29 D HA -0.053 4.682 4.640 0.159 0.000 0.242 29 D C 1.415 177.670 176.300 -0.075 0.000 1.132 29 D CA -0.701 53.336 54.000 0.062 0.000 0.907 29 D CB 2.029 42.843 40.800 0.023 0.000 1.195 29 D HN 0.079 8.445 8.370 -0.007 0.000 0.429 30 F N 5.601 125.398 119.950 -0.254 0.000 2.063 30 F HA -0.440 3.571 4.527 -0.860 0.000 0.298 30 F C 0.760 176.230 175.800 -0.550 0.000 1.109 30 F CA 4.647 62.239 58.000 -0.680 0.000 1.212 30 F CB 0.579 38.848 39.000 -1.217 0.000 0.973 30 F HN 0.374 8.797 8.300 0.203 0.000 0.480 31 K N -3.990 116.232 120.400 -0.296 0.000 2.281 31 K HA -0.362 3.766 4.320 -0.321 0.000 0.203 31 K C 0.167 176.592 176.600 -0.293 0.000 1.046 31 K CA 2.230 58.358 56.287 -0.265 0.000 0.938 31 K CB -0.864 31.577 32.500 -0.098 0.000 0.737 31 K HN 0.212 8.388 8.250 -0.124 0.000 0.458 32 D N -2.200 118.031 120.400 -0.281 0.000 2.339 32 D HA -0.013 4.497 4.640 -0.216 0.000 0.217 32 D C -0.066 176.032 176.300 -0.337 0.000 1.050 32 D CA 0.170 54.019 54.000 -0.251 0.000 0.856 32 D CB -0.066 40.635 40.800 -0.165 0.000 0.922 32 D HN -0.536 7.553 8.370 -0.251 0.130 0.518 33 I N 2.742 122.988 120.570 -0.540 0.000 2.598 33 I HA -0.079 3.769 4.170 -0.536 0.000 0.284 33 I C -2.152 173.678 176.117 -0.479 0.000 1.140 33 I CA -1.500 59.411 61.300 -0.649 0.000 1.420 33 I CB -0.003 37.297 38.000 -1.166 0.000 1.387 33 I HN -0.781 6.870 8.210 -0.656 0.166 0.553 34 P HA -0.061 4.261 4.420 -0.162 0.000 0.263 34 P C -0.486 176.725 177.300 -0.148 0.000 1.175 34 P CA 0.307 63.301 63.100 -0.177 0.000 0.761 34 P CB 0.625 32.268 31.700 -0.094 0.000 0.794 35 D N 0.564 120.895 120.400 -0.115 0.000 2.371 35 D HA -0.219 4.344 4.640 -0.128 0.000 0.221 35 D C 0.394 176.683 176.300 -0.017 0.000 0.986 35 D CA 2.035 55.982 54.000 -0.087 0.000 0.899 35 D CB -0.102 40.652 40.800 -0.076 0.000 0.902 35 D HN 0.406 8.714 8.370 -0.103 0.000 0.530 36 D N -3.853 116.550 120.400 0.006 0.000 2.339 36 D HA -0.109 4.539 4.640 0.014 0.000 0.217 36 D C -0.321 176.020 176.300 0.067 0.000 1.050 36 D CA -0.692 53.322 54.000 0.023 0.000 0.856 36 D CB -0.775 40.029 40.800 0.008 0.000 0.922 36 D HN -0.216 8.091 8.370 -0.008 0.058 0.518 37 W N 1.978 123.191 121.300 -0.144 0.000 2.158 37 W HA -0.097 4.496 4.660 -0.111 0.000 0.339 37 W C -1.068 175.383 176.519 -0.112 0.000 1.294 37 W CA 1.406 58.663 57.345 -0.148 0.000 1.231 37 W CB 0.757 30.079 29.460 -0.230 0.000 1.143 37 W HN -0.246 7.866 8.180 0.164 0.167 0.571 38 V N 1.330 120.775 119.914 -0.782 0.000 3.040 38 V HA 0.230 4.185 4.120 -0.417 -0.085 0.312 38 V C -1.900 173.373 176.094 -1.368 0.000 1.115 38 V CA -3.545 58.328 62.300 -0.711 0.000 0.998 38 V CB 2.996 34.605 31.823 -0.356 0.000 1.042 38 V HN -0.423 7.185 8.190 -0.970 0.000 0.433 39 C N 3.965 122.865 119.300 -0.667 0.000 2.590 39 C HA 0.029 4.156 4.460 -0.554 0.000 0.411 39 C C 0.903 175.560 174.990 -0.555 0.000 1.420 39 C CA -1.165 57.568 59.018 -0.475 0.000 1.643 39 C CB -0.085 27.646 27.740 -0.016 0.000 2.528 39 C HN 0.619 8.600 8.230 -0.240 0.105 0.606 40 P HA -0.150 4.058 4.420 -0.354 0.000 0.217 40 P C -0.438 176.683 177.300 -0.298 0.000 1.150 40 P CA 2.093 64.936 63.100 -0.429 0.000 0.832 40 P CB 0.070 31.546 31.700 -0.373 0.000 0.787 41 L N -3.249 117.787 121.223 -0.312 0.000 2.071 41 L HA -0.047 4.236 4.340 -0.095 0.000 0.201 41 L C 1.433 178.235 176.870 -0.113 0.000 1.076 41 L CA 1.911 56.669 54.840 -0.137 0.000 0.755 41 L CB 0.234 42.260 42.059 -0.055 0.000 0.915 41 L HN -0.025 7.899 8.230 -0.465 0.027 0.445 42 C N -6.158 113.075 119.300 -0.112 0.000 3.019 42 C HA 0.428 4.848 4.460 -0.067 0.000 0.295 42 C C 1.281 176.218 174.990 -0.089 0.000 1.256 42 C CA -1.499 57.471 59.018 -0.080 0.000 1.706 42 C CB 2.943 30.651 27.740 -0.052 0.000 2.153 42 C HN -0.249 7.896 8.230 -0.142 0.000 0.618 43 G N 2.145 110.863 108.800 -0.136 0.000 2.176 43 G HA2 -0.274 3.612 3.960 -0.175 0.000 0.253 43 G HA3 -0.274 3.621 3.960 -0.108 0.000 0.253 43 G C 0.050 174.894 174.900 -0.094 0.000 0.979 43 G CA 0.592 45.614 45.100 -0.131 0.000 0.641 43 G HN 0.154 8.215 8.290 -0.186 0.117 0.530 44 V N -2.010 117.876 119.914 -0.046 0.000 2.881 44 V HA 0.206 4.324 4.120 -0.004 0.000 0.303 44 V C -0.173 175.969 176.094 0.080 0.000 1.070 44 V CA -1.475 60.833 62.300 0.013 0.000 1.074 44 V CB 0.732 32.576 31.823 0.036 0.000 1.012 44 V HN -1.031 7.073 8.190 -0.052 0.056 0.482 45 G N 1.225 110.086 108.800 0.102 0.000 2.651 45 G HA2 0.022 4.032 3.960 0.082 0.000 0.260 45 G HA3 0.022 4.052 3.960 0.116 0.000 0.260 45 G C 0.319 175.418 174.900 0.332 0.000 1.216 45 G CA -0.666 44.519 45.100 0.141 0.000 0.913 45 G HN 0.359 8.696 8.290 0.078 0.000 0.535 46 K N -0.147 120.416 120.400 0.272 0.000 2.280 46 K HA -0.335 4.293 4.320 0.514 0.000 0.202 46 K C 1.685 178.580 176.600 0.491 0.000 1.047 46 K CA 3.209 59.722 56.287 0.377 0.000 0.942 46 K CB -0.249 32.295 32.500 0.073 0.000 0.739 46 K HN 0.305 8.655 8.250 0.167 0.000 0.457 47 D N -3.902 116.677 120.400 0.298 0.000 2.378 47 D HA -0.183 4.617 4.640 0.266 0.000 0.222 47 D C 0.646 177.097 176.300 0.253 0.000 0.980 47 D CA 1.757 55.906 54.000 0.248 0.000 0.907 47 D CB -1.661 39.231 40.800 0.153 0.000 0.899 47 D HN 0.041 8.518 8.370 0.224 0.027 0.527 48 E N -2.656 117.728 120.200 0.307 0.000 2.463 48 E HA 0.131 4.563 4.350 0.136 0.000 0.193 48 E C -1.419 175.293 176.600 0.186 0.000 1.041 48 E CA -0.769 55.743 56.400 0.187 0.000 0.879 48 E CB 0.138 29.894 29.700 0.093 0.000 0.997 48 E HN -0.520 8.035 8.360 0.381 0.033 0.478 49 F N 0.436 120.507 119.950 0.202 0.000 2.371 49 F HA 0.444 5.283 4.527 0.152 -0.221 0.329 49 F C 0.607 176.482 175.800 0.124 0.000 1.107 49 F CA 0.250 58.352 58.000 0.170 0.000 1.137 49 F CB 1.389 40.493 39.000 0.173 0.000 1.214 49 F HN -0.296 8.263 8.300 0.730 0.179 0.536 50 E N 1.050 121.366 120.200 0.193 0.000 2.317 50 E HA 0.356 4.762 4.350 0.094 0.000 0.270 50 E C -1.344 175.120 176.600 -0.226 0.000 0.885 50 E CA -1.887 54.540 56.400 0.044 0.000 0.760 50 E CB 4.075 33.769 29.700 -0.009 0.000 1.227 50 E HN 0.520 8.959 8.360 0.130 0.000 0.434 51 E N 2.354 122.224 120.200 -0.550 0.000 2.384 51 E HA -0.111 3.117 4.350 -2.022 -0.091 0.266 51 E C -0.455 175.860 176.600 -0.476 0.000 1.012 51 E CA 0.774 56.561 56.400 -1.023 0.000 0.901 51 E CB 0.656 29.947 29.700 -0.682 0.000 0.967 51 E HN 0.361 8.549 8.360 -0.287 0.000 0.435 52 V N 5.820 125.480 119.914 -0.423 0.000 2.356 52 V HA -0.093 3.926 4.120 -0.169 0.000 0.258 52 V C -1.163 174.823 176.094 -0.179 0.000 1.065 52 V CA 0.012 62.183 62.300 -0.216 0.000 0.935 52 V CB 0.116 31.845 31.823 -0.158 0.000 1.061 52 V HN 0.444 8.188 8.190 -0.576 0.100 0.484 53 E N 6.967 127.084 120.200 -0.138 0.000 2.197 53 E HA 0.037 4.353 4.350 -0.056 0.000 0.281 53 E C -0.939 175.614 176.600 -0.079 0.000 0.995 53 E CA -0.972 55.383 56.400 -0.075 0.000 0.808 53 E CB 1.730 31.379 29.700 -0.085 0.000 1.093 53 E HN 0.095 8.381 8.360 -0.125 0.000 0.394 54 E N 0.000 120.163 120.200 -0.062 0.000 2.725 54 E HA 0.000 nan 4.350 nan 0.000 0.291 54 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 54 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 54 E HN 0.000 8.327 8.360 -0.055 0.000 0.440